Startseite Naturwissenschaften First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure
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First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure

  • Yan Luo , Wang-Li Tao , Cui-E. Hu EMAIL logo , Yan Cheng EMAIL logo und Guang-Fu Ji
Veröffentlicht/Copyright: 22. Februar 2021
Zeitschrift für Naturforschung A
Aus der Zeitschrift Zeitschrift für Naturforschung A Band 76 Heft 4

Abstract

Transition metal disulfides (TMDCs) have attracted extensive attention in recent years for their novel physical and chemical properties. Based on the first-principles calculations together with semi-classical Boltzmann transport theory, we explored the electronic structures and transport properties of van der Waals WSe2/WTe2 heterostructure. WSe2/WTe2 heterostructure has distinctive hexagon structure and isotropic thermal transport properties. To prove the accuracy of band structure, both Perdew–Burke–Eruzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) have been used to calculate the band structures. We simulated the band structures under uniaxial and biaxial strains from −8% to +8% and found that all band gaps calculated by HSE06 are larger than results calculated by PBE. More importantly, it was found that when the biaxial strain reaches ±8%, it undergone semiconductor to metal and the dynamic stabilities of WSe2/WTe2 heterostructure have been predicted at the same time. We calculated the mobilities of electrons and holes and found that the mobility of holes is larger than that of electrons. The obtained lattice thermal conductivity (LTC) of WSe2/WTe2 heterostructure at room temperature (70.694 W/mK) is significantly higher than other transition metal tellurium and transition metal selenium, such as PdSe2 (2.91 W/mK) and PdTe2 (1.42 W/mK) monolayers. Our works further enrich studies on the strain dependence of electronic structures and predicted high LTC of WSe2/WTe2 heterostructure, which provide the theoretical basis for experiments in the future.

Keywords: carrier mobility; electronic structure; lattice thermal conductivity; strain; WSe2/WTe2 heterostructure
Corresponding authors: Cui-E. Hu, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 400047, China, E-mail: ; and Yan Cheng, Institute of Atomic and Molecular Physics, College of Physics, Sichuan University, Chengdu, 610065, China, E-mail:

Funding source: Science Challenge Project

Award Identifier / Grant number: TZ2016001

Funding source: National Natural Science Foundation of China

Award Identifier / Grant number: 12074274

Funding source: NSAF

Award Identifier / Grant number: U1830101

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was supported by the National Natural Science Foundation of China (Grant No. 12074274), the Science Challenge Project (Grant No. TZ2016001), and the NSAF (Grant No. U1830101).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-10-25
Accepted: 2021-01-19
Published Online: 2021-02-22
Published in Print: 2021-04-27

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Rapid Communication
  4. All waves have a zero tunneling time
  5. Atomic, Molecular & Chemical Physics
  6. Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals
  7. Dynamical Systems & Nonlinear Phenomena
  8. Dynamics of liquid drop on a vibrating micro-perforated plate
  9. Inverse scattering method for the Kundu-Eckhaus equation with zero/nonzero boundary conditions
  10. Evolution of nonlinear stationary formations in a quantum plasma at finite temperature
  11. Solid State Physics & Materials Science
  12. Effect of ZnO nanoparticles on optical textures and image analysis properties of 7O.O5 liquid crystalline compound
  13. First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure
  14. Dirac cones for graph models of multilayer AA-stacked graphene sheets
https://doi.org/10.1515/zna-2020-0307
Schlagwörter für diesen Artikel
carrier mobility; electronic structure; lattice thermal conductivity; strain; WSe2/WTe2 heterostructure

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Rapid Communication
  4. All waves have a zero tunneling time
  5. Atomic, Molecular & Chemical Physics
  6. Studies of local structures for Cu2+ centers in M2Zn(SO4)2·6H2O (M = NH4 and Rb) crystals
  7. Dynamical Systems & Nonlinear Phenomena
  8. Dynamics of liquid drop on a vibrating micro-perforated plate
  9. Inverse scattering method for the Kundu-Eckhaus equation with zero/nonzero boundary conditions
  10. Evolution of nonlinear stationary formations in a quantum plasma at finite temperature
  11. Solid State Physics & Materials Science
  12. Effect of ZnO nanoparticles on optical textures and image analysis properties of 7O.O5 liquid crystalline compound
  13. First-principles study on band gaps and transport properties of van der Waals WSe2/WTe2 heterostructure
  14. Dirac cones for graph models of multilayer AA-stacked graphene sheets
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